1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 321020
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-18(13-23-25(16)2)15-26-10-4-6-17(14-26)21(28)24-19-7-3-8-20(12-19)27-11-5-9-22-27/h3,5,7-9,11-13,17H,4,6,10,14-15H2,1-2H3,(H,24,28)
• InChIKey: VRGUPTPSKZYNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6376554
• LogD (pH = 7.4): 1.1009023
• Log P: 2.2912025
• Molar Refractivity: 123.5207 cm^3
• Polarizability: 42.213547 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.57
• LOG S: -4.76
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5